(5R,6S,7S,8R,9R,10R,13S,17S)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 134138975
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| Compound Synonyms | CHEMBL3932099 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (5R,6S,7S,8R,9R,10R,13S,17S)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C30H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNWHWQRMBFJYJZ-PMPGQQNJSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.007 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.265 |
| Compound Name | (5R,6S,7S,8R,9R,10R,13S,17S)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.718088800000002 |
| Inchi | InChI=1S/C30H50O6/c1-16(15-18(31)24(34)27(4,5)36)17-9-10-19-28(17,6)13-11-20-29(7)14-12-21(32)26(2,3)23(29)22(33)25(35)30(19,20)8/h10,16-18,20,22-25,31,33-36H,9,11-15H2,1-8H3/t16-,17-,18+,20+,22-,23-,24-,25+,28-,29+,30-/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC=C2[C@]1(CC[C@H]3[C@]2([C@@H]([C@H]([C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients